70511345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 28 28 28 29 29 29 13 15 12 36 14 37 16 39 27 28 27 13 17 18 18 19 17 24 20 21 44 20 24 13 14 30 31 15 32 16 33 34 35 19 38 20 22 40 41 23 42 43 25 45 46 49 26 47 48 27 50 51 29 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 14 30 3 1 13 1 7 12 31 1 1 14 3 12 15 32 3 1 15 1 14 16 33 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 5.7887 6.5315 5.676 7.567 -9.6069 -8.2455 3.584 1.6971 2.6629 -1.0097 0.2228 5.6788 5.0673 6.4979 6.9004 7.223 2.5654 3.0125 1.404 0.1999 -2.295 -3.4053 -4.787 1.4349 -5.8981 -7.2938 -8.4048 -10.763 -12.005 4.9232 5.1626 7.3743 7.7428 6.355 8.0623 5.9752 5.406 3.5969 7.7717 -2.407 -2.37 -3.3274 -3.2799 -0.976 -4.8594 -4.9236 -5.7686 -5.8095 1.4154 -7.4341 -7.3916 -10.7543 -10.7516 -12.019 -12.0217 -12.9098 0.583 -1.7772 1.6503 2.5989 0.1627 2.0096 -0.1782 1.0042 -2.4205 -0.3551 -2.3801 -0.6343 -0.4747 0.6276 0.9724 2.4341 -1.0862 1.0629 -0.3331 -1.0291 -1.0103 0.0283 -0.6275 -2.983 0.4148 -0.2066 0.8067 0.9993 0.1408 -0.7727 -1.3785 0.4997 0.3451 3.0727 2.7635 -2.5569 1.3618 1.9708 3.5403 -1.5647 -1.7266 0.7516 0.5953 0.6563 -1.3644 -1.1679 0.9448 1.1701 -4.0647 -0.708 -0.948 1.7416 1.5129 -0.6185 -0.3935 0.7499 0.9254 -1.1555 -1.8733 1.7215 -0.0759 -0.312 0.2244 0.1175 0.3774 0.1856 0.3474 -1.1352 0.2625 -1.3246 0.1029 0.3551 0.2792 0.128 0.2116 0.2488 0.2189 0.0987 0.119 0.4048 -0.0414 0.0084 -0.1571 -0.1856 -0.0768 -1.9159 0.8754 -1.9676 0.4215 0.1628 -0.2648 -0.9871 -2.7618 0.0697 1.8537 1.1582 -0.6079 0.9204 -0.8326 0.1149 -0.69 1.0634 -0.9935 0.7496 0.4833 0.9729 -0.7928 0.6204 -1.1534 -0.8656 0.8789 -0.1567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433EAF100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.882 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603586323135745147 10411042 1 17832139425748670722 11211813 74 18343581854120785097 11638347 137 12396294855246006081 12089408 11 17846779586480439003 13685833 64 9871749091889365683 14344974 52 18201153352333172689 15183329 4 16487264265671062142 155225 1 18408603681832004761 1577012 14 18342729720616056367 15840311 113 18408326575168973910 1754911 235 18273492374124387325 1818759 1 12031788085375071181 20721686 146 18126285484233363780 21362267 2 18341034294976895353 21362267 313 14201665417936154109 21792934 111 18410569588154746168 22224240 67 17894348891150352587 3711267 37 18342749507493732249 4073 2 18040159513867832867 4340502 62 15936404559868750722 45377200 153 15841257252166147991 5758199 1 18335138696205245811 59682541 35 17748549247603820001 59682541 52 17418101988352870694 6081469 158 13326854414544728563 67123 10 18334858313009804847 9937071 3 8430314658866638293 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.69 36.19 2.32 0.98 106.18 0.52 -0.17 -21.41 -3.55 -4.24 0.39 -2.32 -0.32 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 32 138 114 128 131 33 52 118 21 59 92 141 103 126 62 142 113 60 70 50 22 68 137 58 123 116 107 35 136 37 146 121 34 134 45 10 89 96 19 115 94 25 100 127 63 28 48 145 102 124 75 57 8 95 30 83 85 90 12 24 31 144 51 29 56 104 17 101 73 81 69 49 41 112 129 133 87 80 9 47 130 23 6 53 99 78 61 46 122 135 15 97 93 26 132 79 5 3 91 84 120 18 86 98 125 67 43 38 14 140 109 65 108 27 143 66 77 16 36 40 111 13 39 71 139 55 4 74 119 20 88 64 105 76 44 11 42 110 7 117 54 2 106 72 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.37 24 0.47 26 0.06 27 0.66 28 0.28 3 -0.68 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 44 0.4 49 0.15 5 -0.43 6 -0.57 7 0.05 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 3 7 8 18 cation 3 7 9 17 cation 3 9 11 24 cation 4 22 23 25 26 hydrophobe 5 1 12 13 14 15 rings 5 7 8 17 18 19 rings 6 9 11 17 19 20 24 rings 29 4 2 2 0 0 0 0 1 3